5-bromo-4-hydroxy-3H-2-benzofuran-1-one;5-bromo-4-methoxy-3H-2-benzofuran-1-one

C17H12Br2O6 — CID 158192165

IUPAC5-bromo-4-hydroxy-3H-2-benzofuran-1-one;5-bromo-4-methoxy-3H-2-benzofuran-1-one
SMILESCOc1c(Br)ccc2c1COC2=O.O=C1OCc2c1ccc(Br)c2O
InChIInChI=1S/C9H7BrO3.C8H5BrO3/c1-12-8-6-4-13-9(11)5(6)2-3-7(8)10;9-6-2-1-4-5(7(6)10)3-12-8(4)11/h2-3H,4H2,1H3;1-2,10H,3H2
InChIKeyFZWVXMMEBAQMLN-UHFFFAOYSA-N
MW472.09 g/mol
LogP3.95
Rot. Bonds1

About 5-bromo-4-hydroxy-3H-2-benzofuran-1-one;5-bromo-4-methoxy-3H-2-benzofuran-1-one

5-bromo-4-hydroxy-3H-2-benzofuran-1-one;5-bromo-4-methoxy-3H-2-benzofuran-1-one (PubChem CID 158192165) has the molecular formula C17H12Br2O6 and a molecular weight of 472.09 g/mol. Its IUPAC name is 5-bromo-4-hydroxy-3H-2-benzofuran-1-one;5-bromo-4-methoxy-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name5-bromo-4-hydroxy-3H-2-benzofuran-1-one;5-bromo-4-methoxy-3H-2-benzofuran-1-one
PubChem CID158192165
Molecular FormulaC17H12Br2O6
Molecular Weight472.09 g/mol
Exact Mass469.90
IUPAC Name5-bromo-4-hydroxy-3H-2-benzofuran-1-one;5-bromo-4-methoxy-3H-2-benzofuran-1-one
SMILESCOc1c(Br)ccc2c1COC2=O.O=C1OCc2c1ccc(Br)c2O
InChIInChI=1S/C9H7BrO3.C8H5BrO3/c1-12-8-6-4-13-9(11)5(6)2-3-7(8)10;9-6-2-1-4-5(7(6)10)3-12-8(4)11/h2-3H,4H2,1H3;1-2,10H,3H2
InChIKeyFZWVXMMEBAQMLN-UHFFFAOYSA-N
XLogP3.95
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.09
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-bromo-4-hydroxy-3H-2-benzofuran-1-one;5-bromo-4-methoxy-3H-2-benzofuran-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-bromo-4-methyl-3H-2-benzofuran-1-one;ethane
CID 142367482
5-bromo-1-oxo-3H-2-benzofuran-4-carbaldehyde
CID 169201248
5-bromo-4-(2-hydroxyethyl)-3H-2-benzofuran-1-one
CID 66644089
4-methoxy-3H-benzo[f][2]benzofuran-1-one
CID 12869115
5,7-dihydroxy-6-methoxy-4-methyl-3H-2-benzofuran-1-one
CID 156582406
5-bromo-4-(3-methylidene-5-phenylmethoxypentoxy)-3H-2-benzofuran-1-one
CID 171529654
tert-butyl 6-[(5-bromo-1-oxo-3H-2-benzofuran-4-yl)oxy]-2,3-dihydro-1H-pyrazine-4-carboxylate;methanethiol
CID 170729801
5-fluoro-4-methyl-3H-2-benzofuran-1-one
CID 130120798
4-methyl-5-[(2R)-oxiran-2-yl]-3H-2-benzofuran-1-one
CID 59568646
(4E)-4-[1-(3-hydroxy-4-methoxyphenyl)ethylidene]-6,7,8-trimethoxy-1H-isochromen-3-one
CID 25259366
1,4-dibromo-2,3-dimethoxybenzene
CID 15784959
6-bromo-5-methoxy-4-methyl-1,4-benzoxazin-3-one
CID 170334927

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-hydroxy-3H-2-benzofuran-1-one;5-bromo-4-methoxy-3H-2-benzofuran-1-one?
The IUPAC name of 5-bromo-4-hydroxy-3H-2-benzofuran-1-one;5-bromo-4-methoxy-3H-2-benzofuran-1-one (CID 158192165) is 5-bromo-4-hydroxy-3H-2-benzofuran-1-one;5-bromo-4-methoxy-3H-2-benzofuran-1-one.
What is the SMILES notation for 5-bromo-4-hydroxy-3H-2-benzofuran-1-one;5-bromo-4-methoxy-3H-2-benzofuran-1-one?
The canonical SMILES for 5-bromo-4-hydroxy-3H-2-benzofuran-1-one;5-bromo-4-methoxy-3H-2-benzofuran-1-one is COc1c(Br)ccc2c1COC2=O.O=C1OCc2c1ccc(Br)c2O.
What is the InChIKey of 5-bromo-4-hydroxy-3H-2-benzofuran-1-one;5-bromo-4-methoxy-3H-2-benzofuran-1-one?
The InChIKey is FZWVXMMEBAQMLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrO3.C8H5BrO3/c1-12-8-6-4-13-9(11)5(6)2-3-7(8)10;9-6-2-1-4-5(7(6)10)3-12-8(4)11/h2-3H,4H2,1H3;1-2,10H,3H2.
What are the key properties of 5-bromo-4-hydroxy-3H-2-benzofuran-1-one;5-bromo-4-methoxy-3H-2-benzofuran-1-one?
5-bromo-4-hydroxy-3H-2-benzofuran-1-one;5-bromo-4-methoxy-3H-2-benzofuran-1-one has a molecular weight of 472.09 g/mol, XLogP of 3.95, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-hydroxy-3H-2-benzofuran-1-one;5-bromo-4-methoxy-3H-2-benzofuran-1-one is sourced from PubChem (CID 158192165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).